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Updated: Jan 15, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

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一个一般受限制的开放外Hartree-Fock波动函数的响应. I:形式主义,分析梯度以及电磁响应特性

Frank Neese1

  • 1Department of Molecular Theory and Spectroscopy, Max Planck Institut für Kohlenforschung, Kaiser Wilhelm Platz 1, Mülheim an der Ruhr D-45470, Germany.

The journal of physical chemistry. A
|October 10, 2025
PubMed
概括

为了准确的电子结构计算,开发了一种新的一般受限制的开放哈特里-福克 (g-ROHF) 响应理论. 这种方法增强了复杂的开分子的研究,包括过渡金属和激素.

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